4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C30H20F6N8O6 — CID 155436665

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F
InChIInChI=1S/C30H20F6N8O6/c31-29(32,33)20-11-16(1-3-18(20)27(46)47)43-13-24(38-40-43)22-9-15(26(45)42-5-7-50-8-6-42)10-23(37-22)25-14-44(41-39-25)17-2-4-19(28(48)49)21(12-17)30(34,35)36/h1-4,9-14H,5-8H2,(H,46,47)(H,48,49)
InChIKeyKZDNLBLUUBDUNN-UHFFFAOYSA-N
MW702.53 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436665) has the molecular formula C30H20F6N8O6 and a molecular weight of 702.53 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436665
Molecular FormulaC30H20F6N8O6
Molecular Weight702.53 g/mol
Exact Mass702.14
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F
InChIInChI=1S/C30H20F6N8O6/c31-29(32,33)20-11-16(1-3-18(20)27(46)47)43-13-24(38-40-43)22-9-15(26(45)42-5-7-50-8-6-42)10-23(37-22)25-14-44(41-39-25)17-2-4-19(28(48)49)21(12-17)30(34,35)36/h1-4,9-14H,5-8H2,(H,46,47)(H,48,49)
InChIKeyKZDNLBLUUBDUNN-UHFFFAOYSA-N
XLogP4.48
TPSA178.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436665) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(=O)O)c(C(F)(F)F)c5)nn4)n3)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is KZDNLBLUUBDUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N8O6/c31-29(32,33)20-11-16(1-3-18(20)27(46)47)43-13-24(38-40-43)22-9-15(26(45)42-5-7-50-8-6-42)10-23(37-22)25-14-44(41-39-25)17-2-4-19(28(48)49)21(12-17)30(34,35)36/h1-4,9-14H,5-8H2,(H,46,47)(H,48,49).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 702.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).